Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential

Kimichi Suzuki, Megumi Kayanuma, Masanori Tachikawa, Hiroshi Ogawa, Hirotomo Nishihara, Takashi Kyotani, Umpei Nagashima

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

To evaluate the adsorption sites of hydrogen atom on buckybowl-like molecule (C36H12), which is a model fragment structure of zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under the semi-empirical PM3 potential. Here we have picked up ten carbons as the adsorption sites of additional hydrogen atom (H*), which are labeled as α-, β1-, β2-, γ-, and δ-carbon from edge to bottom carbon for inside and outside of C36H12, respectively. In the static PM3 calculation and conventional MD simulation the ten stable adsorption sites of H* are obtained both inside and outside of C36H12. In PIMD simulation, on the other hand, the nine stable adsorption sites are obtained, except for δ-carbon for inside of C36H12. This result is due to the fact that the thermal effect and zero point vibration of δ-carbon and H* stretching motion make adsorbed hydrogen atom go over potential barrier from δ- and β1-carbon for inside of C36H12 more readily. The thermal and nuclear quantum effects are important to evaluate the hydrogen adsorption site on carbon materials.

Original languageEnglish
Pages (from-to)128-133
Number of pages6
JournalComputational and Theoretical Chemistry
Volume975
Issue number1-3
DOIs
Publication statusPublished - 2011 Nov 15

Keywords

  • Carbon materials
  • Nuclear quantum effect
  • Path integral simulation
  • Zeolite-templated carbon

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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